4296-0131 Screening compound: 2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile

4296-0131 Screening compound: 2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
4296-0131 Screening compound: 2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0131
2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4296-0131

Molecular Formula

C16H14N2O3S (C16 H14 N2 O3 S)

Compound Name

2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile

IUPAC name

2-{[2-(34-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-46-dimethylpyridine-3-carbonitrile

SMILES

Cc(cc(C)nc1SCC(c(cc2)cc(O)c2O)=O)c1C#N

InChI

InChI=1S/C16H14N2O3S/c1-9-5-10(2)18-16(12(9)7-17)22-8-15(21)11-3-4-13(19)14(20)6-11/h3-6,19-20H,8H2,1-2H3

InChI Key

KMHRFXOYFNUYGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01238981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.617

Distribution Coefficient, logD

2.435

Water Solubility, LogSw

-2.51

Polar Surface Area

71.920

Acid Dissociation Constant (pKa)

7.68

Base Dissociation Constant (pKb)

1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

4296-0131 in Drug Discovery

Included in Screening Libraries

Human Phosphatases Annotated Library (206 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4296-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0131?
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What is the minimum amount of 4296-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0131
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4296-0131 available by request